N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H31FIN3O2 — CID 111734872

IUPACN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C20H30FN3O2.HI/c1-14(2)8-15-5-7-24(11-15)20(22-3)23-6-4-16-9-18(21)10-17-12-25-13-26-19(16)17;/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,22,23);1H
InChIKeyVELZZOJUTUMYJW-UHFFFAOYSA-N
MW491.39 g/mol
LogP3.80
Rot. Bonds5

About N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111734872) has the molecular formula C20H31FIN3O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111734872
Molecular FormulaC20H31FIN3O2
Molecular Weight491.39 g/mol
Exact Mass491.14
IUPAC NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C20H30FN3O2.HI/c1-14(2)8-15-5-7-24(11-15)20(22-3)23-6-4-16-9-18(21)10-17-12-25-13-26-19(16)17;/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,22,23);1H
InChIKeyVELZZOJUTUMYJW-UHFFFAOYSA-N
XLogP3.80
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746380
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728512
4-ethoxy-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960224
ethyl 1-[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994844
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733776
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487946
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111165703
ethyl 4-[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164249
1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119151396
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263512
4-(2-chlorophenyl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111177724
1-(cyclohexylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119130299

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111734872) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1cc(F)cc2c1OCOC2)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is VELZZOJUTUMYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O2.HI/c1-14(2)8-15-5-7-24(11-15)20(22-3)23-6-4-16-9-18(21)10-17-12-25-13-26-19(16)17;/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,22,23);1H.
What are the key properties of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 491.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111734872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).